DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism

Abstract Comparison of ligand poses generated by protein–ligand docking programs has often been carried out with the assumption of direct atomic correspondence between ligand structures. However, this correspondence is not necessarily chemically relevant for symmetric molecules and can lead to an ar...

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Bibliographic Details
Main Authors: Eric W. Bell, Yang Zhang
Format: Artigo
Language:Inglês
Published: BMC 2019-06-01
Series:Journal of Cheminformatics
Subjects:
Symmetric molecules
Protein–ligand docking
Ligand pose comparison
Online Access:http://link.springer.com/article/10.1186/s13321-019-0362-7
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